1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea

C13H14N6O3S — CID 165411449

IUPAC1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cn(C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N6O3S/c1-14-13(23)16-15-12(20)10-7-18(2)17-11(10)8-4-3-5-9(6-8)19(21)22/h3-7H,1-2H3,(H,15,20)(H2,14,16,23)
InChIKeyRIYKYZLZRXBJPO-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.73
Rot. Bonds3

About 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea

1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea (PubChem CID 165411449) has the molecular formula C13H14N6O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea
PubChem CID165411449
Molecular FormulaC13H14N6O3S
Molecular Weight334.36 g/mol
Exact Mass334.08
IUPAC Name1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea
SMILESCNC(=S)NNC(=O)c1cn(C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H14N6O3S/c1-14-13(23)16-15-12(20)10-7-18(2)17-11(10)8-4-3-5-9(6-8)19(21)22/h3-7H,1-2H3,(H,15,20)(H2,14,16,23)
InChIKeyRIYKYZLZRXBJPO-UHFFFAOYSA-N
XLogP0.73
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea (CID 165411449) is 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea is CNC(=S)NNC(=O)c1cn(C)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea?
The InChIKey is RIYKYZLZRXBJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3S/c1-14-13(23)16-15-12(20)10-7-18(2)17-11(10)8-4-3-5-9(6-8)19(21)22/h3-7H,1-2H3,(H,15,20)(H2,14,16,23).
What are the key properties of 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea?
1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea has a molecular weight of 334.36 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-methyl-3-(3-nitrophenyl)pyrazole-4-carbonyl]amino]thiourea is sourced from PubChem (CID 165411449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).